methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate

C61H56FN11O7 — CID 90993018

IUPACmethyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ncnc5ccc(OCc6nc(C)c(Cc7ccc(F)cc7)c(N7CCOc8ccc(-c9ccc%10nc(NC(=O)OC)[nH]c%10c9)cc8C7)n6)cc35)CCO4)cc2[nH]1
InChIInChI=1S/C61H56FN11O7/c1-34-23-42-25-38(40-7-14-49-52(28-40)68-58(66-49)71-60(74)76-3)9-17-54(42)78-21-19-37(34)27-51-47-30-45(13-16-48(47)63-33-64-51)80-32-56-65-35(2)46(24-36-5-11-44(62)12-6-36)57(70-56)73-20-22-79-55-18-10-39(26-43(55)31-73)41-8-15-50-53(29-41)69-59(67-50)72-61(75)77-4/h5-18,25-26,28-30,33-34,37H,19-24,27,31-32H2,1-4H3,(H2,66,68,71,74)(H2,67,69,72,75)
InChIKeyMBSZEVDVUFECHA-UHFFFAOYSA-N
MW1074.19 g/mol
LogP11.70
Rot. Bonds12

About methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 90993018) has the molecular formula C61H56FN11O7 and a molecular weight of 1074.19 g/mol. Its IUPAC name is methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID90993018
Molecular FormulaC61H56FN11O7
Molecular Weight1074.19 g/mol
Exact Mass1073.43
IUPAC Namemethyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ncnc5ccc(OCc6nc(C)c(Cc7ccc(F)cc7)c(N7CCOc8ccc(-c9ccc%10nc(NC(=O)OC)[nH]c%10c9)cc8C7)n6)cc35)CCO4)cc2[nH]1
InChIInChI=1S/C61H56FN11O7/c1-34-23-42-25-38(40-7-14-49-52(28-40)68-58(66-49)71-60(74)76-3)9-17-54(42)78-21-19-37(34)27-51-47-30-45(13-16-48(47)63-33-64-51)80-32-56-65-35(2)46(24-36-5-11-44(62)12-6-36)57(70-56)73-20-22-79-55-18-10-39(26-43(55)31-73)41-8-15-50-53(29-41)69-59(67-50)72-61(75)77-4/h5-18,25-26,28-30,33-34,37H,19-24,27,31-32H2,1-4H3,(H2,66,68,71,74)(H2,67,69,72,75)
InChIKeyMBSZEVDVUFECHA-UHFFFAOYSA-N
XLogP11.70
TPSA216.51 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.19
LogP ≤ 511.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate (CID 90993018) is methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(-c3ccc4c(c3)CC(C)C(Cc3ncnc5ccc(OCc6nc(C)c(Cc7ccc(F)cc7)c(N7CCOc8ccc(-c9ccc%10nc(NC(=O)OC)[nH]c%10c9)cc8C7)n6)cc35)CCO4)cc2[nH]1.
What is the InChIKey of methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is MBSZEVDVUFECHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H56FN11O7/c1-34-23-42-25-38(40-7-14-49-52(28-40)68-58(66-49)71-60(74)76-3)9-17-54(42)78-21-19-37(34)27-51-47-30-45(13-16-48(47)63-33-64-51)80-32-56-65-35(2)46(24-36-5-11-44(62)12-6-36)57(70-56)73-20-22-79-55-18-10-39(26-43(55)31-73)41-8-15-50-53(29-41)69-59(67-50)72-61(75)77-4/h5-18,25-26,28-30,33-34,37H,19-24,27,31-32H2,1-4H3,(H2,66,68,71,74)(H2,67,69,72,75).
What are the key properties of methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 1074.19 g/mol, XLogP of 11.70, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[[6-[[5-[(4-fluorophenyl)methyl]-4-[7-[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-6-methylpyrimidin-2-yl]methoxy]quinazolin-4-yl]methyl]-5-methyl-3,4,5,6-tetrahydro-2H-1-benzoxocin-8-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 90993018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).